GENERAL INFO

Title: 000242370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146095
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8Cl6O4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3369.62424072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0164 5.6130 0.0087 5.6130

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6280 -130.6946 -154.1734 0.0579 0.4069 0.0311

JOB |

Energies

Energy Value Units
SCF Done: -3369.62423488 Eh
Zero-point correction 0.155917 Eh
Thermal correction to Energy 0.176872 Eh
Thermal correction to Enthalpy 0.177816 Eh
Thermal correction to Gibbs Free Energy 0.100680 Eh
Sum of electronic and zero-point Energies -3369.468318 Eh
Sum of electronic and thermal Energies -3369.447363 Eh
Sum of electronic and thermal Enthalpies -3369.446419 Eh
Sum of electronic and thermal Free Energies -3369.523555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 5.6125 -0.0002 5.6125

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6061 -125.3248 -154.1955 0.0004 -0.1946 -0.0009

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